N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine

C14H22BrNO — CID 115262362

IUPACN-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
SMILESCOc1ccc(C(C)C)cc1CCN(C)CBr
InChIInChI=1S/C14H22BrNO/c1-11(2)12-5-6-14(17-4)13(9-12)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyYTPXAGBXKACDHA-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.65
Rot. Bonds6

About N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine

N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine (PubChem CID 115262362) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
PubChem CID115262362
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
SMILESCOc1ccc(C(C)C)cc1CCN(C)CBr
InChIInChI=1S/C14H22BrNO/c1-11(2)12-5-6-14(17-4)13(9-12)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyYTPXAGBXKACDHA-UHFFFAOYSA-N
XLogP3.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-N-methylethanamine
CID 115262400
2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylethanamine
CID 117043743
N-(hydrazinylmethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
CID 115261259
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
1-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl-methylamino]propan-2-one
CID 115235168
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226195
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073
4-(difluoromethyl)-1-methoxy-2-propylbenzene
CID 165125714
N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 94272315
2-(5-fluoro-2-methoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258985
[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
CID 115228441
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylmethanediamine
CID 115226171

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine?
The IUPAC name of N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine (CID 115262362) is N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine?
The canonical SMILES for N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine is COc1ccc(C(C)C)cc1CCN(C)CBr.
What is the InChIKey of N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine?
The InChIKey is YTPXAGBXKACDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(2)12-5-6-14(17-4)13(9-12)7-8-16(3)10-15/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine?
N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine has a molecular weight of 300.24 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine is sourced from PubChem (CID 115262362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).